1-butyl-3-(butylcarbamothioylamino)thiourea

C10H22N4S2 — CID 5386096

IUPAC1-butyl-3-(butylcarbamothioylamino)thiourea
SMILESCCCCNC(=S)NNC(=S)NCCCC
InChIInChI=1S/C10H22N4S2/c1-3-5-7-11-9(15)13-14-10(16)12-8-6-4-2/h3-8H2,1-2H3,(H2,11,13,15)(H2,12,14,16)
InChIKeyKSRSHWWRPVFMJR-UHFFFAOYSA-N
MW262.45 g/mol
LogP1.43
Rot. Bonds6

About 1-butyl-3-(butylcarbamothioylamino)thiourea

1-butyl-3-(butylcarbamothioylamino)thiourea (PubChem CID 5386096) has the molecular formula C10H22N4S2 and a molecular weight of 262.45 g/mol. Its IUPAC name is 1-butyl-3-(butylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-butyl-3-(butylcarbamothioylamino)thiourea
PubChem CID5386096
Molecular FormulaC10H22N4S2
Molecular Weight262.45 g/mol
Exact Mass262.13
IUPAC Name1-butyl-3-(butylcarbamothioylamino)thiourea
SMILESCCCCNC(=S)NNC(=S)NCCCC
InChIInChI=1S/C10H22N4S2/c1-3-5-7-11-9(15)13-14-10(16)12-8-6-4-2/h3-8H2,1-2H3,(H2,11,13,15)(H2,12,14,16)
InChIKeyKSRSHWWRPVFMJR-UHFFFAOYSA-N
XLogP1.43
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.45
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
1-butyl-3-heptylthiourea
CID 19650868
(pentylcarbamothioylamino)urea
CID 3705847
1-butyl-3-(3-hydroxypropyl)thiourea
CID 127063787
1-butyl-3-(3,3-dimethylbutyl)thiourea
CID 115580660
1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618117
1-butyl-3-(2-ethenoxyethyl)thiourea
CID 14467739
2-(butylcarbamothioylamino)ethyl acetate
CID 176996768
N-butylcarbamothioyl chloride
CID 135275967
1-dodecyl-3-methylthiourea
CID 5151745
1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 8789396
1-butyl-3-heptan-2-ylthiourea
CID 19650957

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(butylcarbamothioylamino)thiourea?
The IUPAC name of 1-butyl-3-(butylcarbamothioylamino)thiourea (CID 5386096) is 1-butyl-3-(butylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-butyl-3-(butylcarbamothioylamino)thiourea?
The canonical SMILES for 1-butyl-3-(butylcarbamothioylamino)thiourea is CCCCNC(=S)NNC(=S)NCCCC.
What is the InChIKey of 1-butyl-3-(butylcarbamothioylamino)thiourea?
The InChIKey is KSRSHWWRPVFMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4S2/c1-3-5-7-11-9(15)13-14-10(16)12-8-6-4-2/h3-8H2,1-2H3,(H2,11,13,15)(H2,12,14,16).
What are the key properties of 1-butyl-3-(butylcarbamothioylamino)thiourea?
1-butyl-3-(butylcarbamothioylamino)thiourea has a molecular weight of 262.45 g/mol, XLogP of 1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(butylcarbamothioylamino)thiourea is sourced from PubChem (CID 5386096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).