1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea

C13H21N5OS2 — CID 8659006

IUPAC1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
SMILESCOc1cccc(NC(=S)NNC(=S)NCCN(C)C)c1
InChIInChI=1S/C13H21N5OS2/c1-18(2)8-7-14-12(20)16-17-13(21)15-10-5-4-6-11(9-10)19-3/h4-6,9H,7-8H2,1-3H3,(H2,14,16,20)(H2,15,17,21)
InChIKeyDOAYVYJPXIXNFA-UHFFFAOYSA-N
MW327.48 g/mol
LogP0.92
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea

1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea (PubChem CID 8659006) has the molecular formula C13H21N5OS2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
PubChem CID8659006
Molecular FormulaC13H21N5OS2
Molecular Weight327.48 g/mol
Exact Mass327.12
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
SMILESCOc1cccc(NC(=S)NNC(=S)NCCN(C)C)c1
InChIInChI=1S/C13H21N5OS2/c1-18(2)8-7-14-12(20)16-17-13(21)15-10-5-4-6-11(9-10)19-3/h4-6,9H,7-8H2,1-3H3,(H2,14,16,20)(H2,15,17,21)
InChIKeyDOAYVYJPXIXNFA-UHFFFAOYSA-N
XLogP0.92
TPSA60.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618167
1-N-[2-(dimethylamino)ethyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045806
1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
CID 8615750
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 92524449
1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
CID 8658991
N-[2-(dimethylamino)ethyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 44996182
1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 8654435

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea (CID 8659006) is 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea is COc1cccc(NC(=S)NNC(=S)NCCN(C)C)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea?
The InChIKey is DOAYVYJPXIXNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS2/c1-18(2)8-7-14-12(20)16-17-13(21)15-10-5-4-6-11(9-10)19-3/h4-6,9H,7-8H2,1-3H3,(H2,14,16,20)(H2,15,17,21).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea?
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea has a molecular weight of 327.48 g/mol, XLogP of 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 8659006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).