1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea

C23H30N6S2 — CID 13436345

IUPAC1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NCC(C)(C)CNC(=S)N/N=C(\C)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H30N6S2/c1-17(19-11-7-5-8-12-19)26-28-21(30)24-15-23(3,4)16-25-22(31)29-27-18(2)20-13-9-6-10-14-20/h5-14H,15-16H2,1-4H3,(H2,24,28,30)(H2,25,29,31)/b26-17+,27-18+
InChIKeyOXNSZWYQVOLXQQ-HEPXYTLMSA-N
MW454.67 g/mol
LogP3.79
Rot. Bonds8

About 1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea

1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea (PubChem CID 13436345) has the molecular formula C23H30N6S2 and a molecular weight of 454.67 g/mol. Its IUPAC name is 1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea.

Molecular Properties

Compound Name1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea
PubChem CID13436345
Molecular FormulaC23H30N6S2
Molecular Weight454.67 g/mol
Exact Mass454.20
IUPAC Name1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NCC(C)(C)CNC(=S)N/N=C(\C)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H30N6S2/c1-17(19-11-7-5-8-12-19)26-28-21(30)24-15-23(3,4)16-25-22(31)29-27-18(2)20-13-9-6-10-14-20/h5-14H,15-16H2,1-4H3,(H2,24,28,30)(H2,25,29,31)/b26-17+,27-18+
InChIKeyOXNSZWYQVOLXQQ-HEPXYTLMSA-N
XLogP3.79
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.67
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[(E)-1-phenylethylideneamino]thiourea
CID 119086903
1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 6038171
1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea
CID 86777006
(1-phenylethylideneamino)thiourea
CID 912962
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018
1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
CID 4547560
1-(2-morpholin-4-ylethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 7934135
methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
CID 9350356
bis(methyl N-(1-phenylethylideneamino)carbamodithioate);palladium
CID 50912150
1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 7933855
1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
CID 5147935
1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea
CID 5108326

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea?
The IUPAC name of 1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea (CID 13436345) is 1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea.
What is the SMILES notation for 1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea?
The canonical SMILES for 1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea is C/C(=N\NC(=S)NCC(C)(C)CNC(=S)N/N=C(\C)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea?
The InChIKey is OXNSZWYQVOLXQQ-HEPXYTLMSA-N. The full InChI is InChI=1S/C23H30N6S2/c1-17(19-11-7-5-8-12-19)26-28-21(30)24-15-23(3,4)16-25-22(31)29-27-18(2)20-13-9-6-10-14-20/h5-14H,15-16H2,1-4H3,(H2,24,28,30)(H2,25,29,31)/b26-17+,27-18+.
What are the key properties of 1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea?
1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea has a molecular weight of 454.67 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea is sourced from PubChem (CID 13436345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).