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

C7H17N5S2 — CID 90934409

IUPAC1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCN(NC(N)=S)C(N)=S
InChIInChI=1S/C7H17N5S2/c1-11(2)4-3-5-12(7(9)14)10-6(8)13/h3-5H2,1-2H3,(H2,9,14)(H3,8,10,13)
InChIKeyKYLUJNSNGCTNDL-UHFFFAOYSA-N
MW235.38 g/mol
LogP-0.77
Rot. Bonds4

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

1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea (PubChem CID 90934409) has the molecular formula C7H17N5S2 and a molecular weight of 235.38 g/mol. Its IUPAC name is 1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea
PubChem CID90934409
Molecular FormulaC7H17N5S2
Molecular Weight235.38 g/mol
Exact Mass235.09
IUPAC Name1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCN(NC(N)=S)C(N)=S
InChIInChI=1S/C7H17N5S2/c1-11(2)4-3-5-12(7(9)14)10-6(8)13/h3-5H2,1-2H3,(H2,9,14)(H3,8,10,13)
InChIKeyKYLUJNSNGCTNDL-UHFFFAOYSA-N
XLogP-0.77
TPSA70.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-Amino-1-[3-(dimethylamino)propyl]thiourea
CID 10012455
1-Amino-1-propylthiourea
CID 22301223
1-[Carbamothioyl(propyl)amino]-1-propylthiourea
CID 57311277
1-Amino-1-[3-(diethylamino)propyl]thiourea
CID 87317226
1-(Carbamothioylamino)-1-propylthiourea
CID 87990565
3-Amino-1-butyl-1-(methylamino)thiourea
CID 88338613
1-Amino-1-[3-(dimethylamino)propyl]thiourea
CID 88499732
1-(Carbamothioylamino)-1,3-bis[3-(dimethylamino)propyl]thiourea
CID 123211872
1-(Carbamothioylamino)-1-ethylthiourea
CID 174746533
Amino-butyl-carbamothioyl-methylazanium
CID 20849954
Amino-butan-2-yl-carbamothioyl-methylazanium
CID 20849975
Amino-carbamothioyl-methyl-(2-methylpropyl)azanium
CID 20849976

Frequently Asked Questions

What is the IUPAC name of 1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea (CID 90934409) is 1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea is CN(C)CCCN(NC(N)=S)C(N)=S.
What is the InChIKey of 1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea?
The InChIKey is KYLUJNSNGCTNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N5S2/c1-11(2)4-3-5-12(7(9)14)10-6(8)13/h3-5H2,1-2H3,(H2,9,14)(H3,8,10,13).
What are the key properties of 1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea?
1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea has a molecular weight of 235.38 g/mol, XLogP of -0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 90934409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).