1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea

C12H28N6S2 — CID 123211872

IUPAC1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)N(CCCN(C)C)NC(N)=S
InChIInChI=1S/C12H28N6S2/c1-16(2)8-5-7-14-12(20)18(15-11(13)19)10-6-9-17(3)4/h5-10H2,1-4H3,(H,14,20)(H3,13,15,19)
InChIKeySPDDLPPTVVRRQY-UHFFFAOYSA-N
MW320.53 g/mol
LogP-0.19
Rot. Bonds8

About 1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea

1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea (PubChem CID 123211872) has the molecular formula C12H28N6S2 and a molecular weight of 320.53 g/mol. Its IUPAC name is 1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea
PubChem CID123211872
Molecular FormulaC12H28N6S2
Molecular Weight320.53 g/mol
Exact Mass320.18
IUPAC Name1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)N(CCCN(C)C)NC(N)=S
InChIInChI=1S/C12H28N6S2/c1-16(2)8-5-7-14-12(20)18(15-11(13)19)10-6-9-17(3)4/h5-10H2,1-4H3,(H,14,20)(H3,13,15,19)
InChIKeySPDDLPPTVVRRQY-UHFFFAOYSA-N
XLogP-0.19
TPSA59.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.53
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N,N'-dibutylhydrazine-1,2-dicarbothioamide
CID 5386096
3-Amino-1-[3-(dimethylamino)propyl]thiourea
CID 10012455
1-Amino-3-[3-(diethylamino)propyl]thiourea
CID 10330564
1-[3-(Diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea
CID 57044620
1,3-Dibutyl-1-(carbamothioylamino)thiourea
CID 57075084
1-Pentyl-1-(pentylcarbamothioylamino)thiourea
CID 57207785
1,3-Dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea
CID 87871224
1-(Carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea
CID 90934409
1,1-Bis(methylamino)-3-propylthiourea
CID 141750643
1-Amino-3-[3-[di(propan-2-yl)amino]propyl]thiourea
CID 154248369
1-Amino-3-[3-(dipropylamino)propyl]thiourea
CID 164037868
1,3-Diethyl-1-(propylcarbamothioylamino)thiourea
CID 170162809

Frequently Asked Questions

What is the IUPAC name of 1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea (CID 123211872) is 1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea is CN(C)CCCNC(=S)N(CCCN(C)C)NC(N)=S.
What is the InChIKey of 1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea?
The InChIKey is SPDDLPPTVVRRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N6S2/c1-16(2)8-5-7-14-12(20)18(15-11(13)19)10-6-9-17(3)4/h5-10H2,1-4H3,(H,14,20)(H3,13,15,19).
What are the key properties of 1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea?
1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea has a molecular weight of 320.53 g/mol, XLogP of -0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 123211872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).